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题名: Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces
作者: Fu, Bina1, 2, 3, 4;  Bowman, Joel M.1, 2;  Xiao, Hongyan5;  Maeda, Satoshi6;  Morokuma, Keiji1, 2, 5
刊名: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
发表日期: 2013-02-01
DOI: 10.1021/ct3009792
卷: 9, 期:2, 页:893-900
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We report new global potential energy surfaces (PESs) for the D-0 and D-1 states of NO3. The PESs are permutationally invariant fits to roughly 90 000 electronic energies (MS-CAS(17e,13o)PT2/aug-cc-pVTZ). Hundreds of thousands of quasiclassical trajectories are run from the Do global minimum and one previously identified "roaming saddle point" as well as a roaming saddle point on D,, identified previously [Xiao, H.; Maeda, S.; Morokuma, K. J. Chem. Theory Comput. 2012, 8, 2600]. The calculations are done at a total energy of relevance to recent experiments where, together with theoretical analysis [Grubb, M. P.; Warter, M. L.; Xiao, H.; Maeda, S.; Morokuma, K; North, S. W. Science 2012, 335, 1075], point to roaming pathways to the O-2+NO products on both D-1 and D-0. Detailed comparisons with experiment are made for the distributions of O-2 vibrational and rotational states, the relative translational energy and the NO rotational states, and the NO v-j vector correlation.
关键词[WOS]: ROAMING DYNAMICS ;  DECOMPOSITION ;  PRODUCTS ;  DISSOCIATION ;  ACETALDEHYDE ;  MECHANISM ;  CHANNELS ;  PATH
语种: 英语
WOS记录号: WOS:000315018300006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137819
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
2.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
5.Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
6.Hokkaido Univ, Fac Sci, Dept Chem, Sapporo, Hokkaido 0600810, Japan

Recommended Citation:
Fu, Bina,Bowman, Joel M.,Xiao, Hongyan,et al. Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2013,9(2):893-900.
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